Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G6S9BN13TI
EPA CompTox DTXSID20198756

Structure

InChI Key URNSECGXFRDEDC-UHFFFAOYSA-N
Smiles CC(=O)N=C1C=CC(=O)C=C1
InChI
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O2
Molecular Weight 149.05
AlogP 0.67
Hydrogen Bond Acceptor 2.0
Polar Surface Area 46.5
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 50700-49-7
NORMAN SUSDAT
FDA SRS G6S9BN13TI
PubChem 39763
ChemSpider 36356.0